[(S)-5-({(S)-1-[(S)-2-((R)-2-Acetylamino-3-mercapto-propionylamino)-3-tert-butoxy-propionyl]-pyrrolidine-2-carbonyl}-amino)-5-((S)-5-benzyloxycarbonylamino-1-methylcarbamoyl-pentylcarbamoyl)-pentyl]-carbamic acid benzyl ester | 208777-14-4

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: [(S)-5-({(S)-1-[(S)-2-((R)-2-Acetylamino-3-mercapto-propionylamino)-3-tert-butoxy-propionyl]-pyrrolidine-2-carbonyl}-amino)-5-((S)-5-benzyloxycarbonylamino-1-methylcarbamoyl-pentylcarbamoyl)-pentyl]-carbamic acid benzyl ester
• CAS: 208777-14-4
• 化学式: C₄₆H₆₈N₈O₁₁S
• 分子量: 941.159
• InChiKey: GFYXRFOASCRPKS-LQWITFIISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.62
• 重原子数：
  66.0
• 可旋转键数：
  26.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  251.7
• 氢给体数：
  8.0
• 氢受体数：
  12.0

反应信息

• 作为反应物：
  描述：

  Toluene-4-sulfonic acid 2-[2-(2-{3-[4-(1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-indol-1-yl}-ethoxy)-ethoxy]-ethyl ester 、 [(S)-5-({(S)-1-[(S)-2-((R)-2-Acetylamino-3-mercapto-propionylamino)-3-tert-butoxy-propionyl]-pyrrolidine-2-carbonyl}-amino)-5-((S)-5-benzyloxycarbonylamino-1-methylcarbamoyl-pentylcarbamoyl)-pentyl]-carbamic acid benzyl ester 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成
  参考文献：
  名称：

  Design of new inhibitors for cdc2 kinase based on a multiple pseudosubstrate structure

  摘要：

  New inhibitors have been designed for cdc2 kinase based on a multiple pseudosubstrate structure. The new inhibitors have three different structural components: 3,4-bis(indol-3-yl)maleimide, Ac-Cys-(Ser)-Pro-Lys-Lys-NHMe, and ethyloxy group between the two components. Inhibitory activities toward cdc2 and other protein kinases were investigated, and the compound (21) with Ac-Cys-Pro-Lys-Lys-NHMe connected with the triethylene glycol spacer exhibited the most potent inhibition with relatively high selectivity. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00163-2
• 作为产物：
  描述：

  N-Boc-L-Lys(Cbz)-NMe 在 sodium hydroxide 、 1-羟基苯并三唑 、 N,N'-二环己基碳二亚胺 、 焦碳酸二乙酯 作用下， 生成 [(S)-5-({(S)-1-[(S)-2-((R)-2-Acetylamino-3-mercapto-propionylamino)-3-tert-butoxy-propionyl]-pyrrolidine-2-carbonyl}-amino)-5-((S)-5-benzyloxycarbonylamino-1-methylcarbamoyl-pentylcarbamoyl)-pentyl]-carbamic acid benzyl ester
  参考文献：
  名称：

  Design of new inhibitors for cdc2 kinase based on a multiple pseudosubstrate structure

  摘要：

  New inhibitors have been designed for cdc2 kinase based on a multiple pseudosubstrate structure. The new inhibitors have three different structural components: 3,4-bis(indol-3-yl)maleimide, Ac-Cys-(Ser)-Pro-Lys-Lys-NHMe, and ethyloxy group between the two components. Inhibitory activities toward cdc2 and other protein kinases were investigated, and the compound (21) with Ac-Cys-Pro-Lys-Lys-NHMe connected with the triethylene glycol spacer exhibited the most potent inhibition with relatively high selectivity. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00163-2